Record Details

<p><strong>FTIR, FT-Raman spectra and DFT analysis of 3-methyl-4-nitrophenol</strong></p>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <p><strong>FTIR, FT-Raman spectra and DFT analysis of 3-methyl-4-nitrophenol</strong></p>
 
Added Entry - Uncontrolled Name Jeyavijayan, S ; J J College of Engineering and Technology
 
Uncontrolled Index Term atomic and molecular physics
FTIR; FT-Raman; DFT calculations; 3-methyl-4-nitrophenol
 
Summary, etc. <p>The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm<sup>-</sup><sup>1</sup> and 3500-50 cm<sup>-</sup><sup>1</sup>, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNP is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies shows that the charge transfers occur within the molecule.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2016-04-27 09:35:15
 
Electronic Location and Access application/force-download
http://op.niscair.res.in/index.php/IJPAP/article/view/6542
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 54, ##issue.no## 4 (2016): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Terms Governing Use and Reproduction Note Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India © 2015. The Council of Scientific &amp; Industrial Research, New Delhi.